(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

C12H17N3O2 — CID 104900334

IUPAC(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2ccoc2C)no1
InChIInChI=1S/C12H17N3O2/c1-4-7(2)10(13)12-14-11(15-17-12)9-5-6-16-8(9)3/h5-7,10H,4,13H2,1-3H3/t7?,10-/m0/s1
InChIKeyYLHDWSXRVVKDBT-MHPPCMCBSA-N
MW235.29 g/mol
LogP2.68
Rot. Bonds4

About (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine

(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 104900334) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID104900334
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCC(C)[C@H](N)c1nc(-c2ccoc2C)no1
InChIInChI=1S/C12H17N3O2/c1-4-7(2)10(13)12-14-11(15-17-12)9-5-6-16-8(9)3/h5-7,10H,4,13H2,1-3H3/t7?,10-/m0/s1
InChIKeyYLHDWSXRVVKDBT-MHPPCMCBSA-N
XLogP2.68
TPSA78.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 104788812
(1S,2S)-2-methyl-1-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900335
(1S)-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565554
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-ol
CID 113453475
N-ethyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 104791003
ethyl 4-methyl-2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 104789036
(1S,2S)-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 106789684
2-methyl-1-(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)butan-1-amine
CID 43622133
(1R)-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104902205
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 104788871
(1S,2S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 29047795
1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]-3-phenylpropan-1-amine
CID 114918169

Frequently Asked Questions

What is the IUPAC name of (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 104900334) is (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCC(C)[C@H](N)c1nc(-c2ccoc2C)no1.
What is the InChIKey of (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is YLHDWSXRVVKDBT-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-7(2)10(13)12-14-11(15-17-12)9-5-6-16-8(9)3/h5-7,10H,4,13H2,1-3H3/t7?,10-/m0/s1.
What are the key properties of (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
(1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 235.29 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-methyl-1-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 104900334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).